3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

C20H16ClF2N3O6 — CID 123989735

About 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid

3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123989735) has the molecular formula C20H16ClF2N3O6 and a molecular weight of 467.81 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 123989735
• Molecular Formula: C20H16ClF2N3O6
• Molecular Weight: 467.81 g/mol
• Exact Mass: 467.07
• IUPAC Name: 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC(NC(=O)N1C(=O)C(Cc2ccnc(Cl)c2)C1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C20H16ClF2N3O6/c1-9(11-2-3-13-14(8-11)32-20(22,23)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(21)7-10/h2-5,7-9,12,16H,6H2,1H3,(H,25,30)(H,28,29)
• InChIKey: IBMDJIUESALJKI-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.81
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123989735) is 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is CC(NC(=O)N1C(=O)C(Cc2ccnc(Cl)c2)C1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is IBMDJIUESALJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O6/c1-9(11-2-3-13-14(8-11)32-20(22,23)31-13)25-19(30)26-16(18(28)29)12(17(26)27)6-10-4-5-24-15(21)7-10/h2-5,7-9,12,16H,6H2,1H3,(H,25,30)(H,28,29).

What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid?

3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 467.81 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).